prop-2-enyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoylamino]hexanoate

C35H47N3O7 — CID 25034094

About prop-2-enyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoylamino]hexanoate

prop-2-enyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoylamino]hexanoate (PubChem CID 25034094) has the molecular formula C35H47N3O7 and a molecular weight of 621.78 g/mol. Its IUPAC name is prop-2-enyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoylamino]hexanoate.

Molecular Properties

• Compound Name: prop-2-enyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoylamino]hexanoate
• PubChem CID: 25034094
• Molecular Formula: C35H47N3O7
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.34
• IUPAC Name: prop-2-enyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoylamino]hexanoate
• SMILES: C=CCOC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](C)CC
• InChI: InChI=1S/C35H47N3O7/c1-7-21-43-31(39)29(37-33(41)38-30(23(3)8-2)32(40)45-35(4,5)6)19-13-14-20-36-34(42)44-22-28-26-17-11-9-15-24(26)25-16-10-12-18-27(25)28/h7,9-12,15-18,23,28-30H,1,8,13-14,19-22H2,2-6H3,(H,36,42)(H2,37,38,41)/t23-,29-,30-/m0/s1
• InChIKey: MOIVFOXFMKVNHV-HDXYBINASA-N
• XLogP: 5.85
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoylamino]hexanoate?

The IUPAC name of prop-2-enyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoylamino]hexanoate (CID 25034094) is prop-2-enyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoylamino]hexanoate.

What is the SMILES notation for prop-2-enyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoylamino]hexanoate?

The canonical SMILES for prop-2-enyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoylamino]hexanoate is C=CCOC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](C)CC.

What is the InChIKey of prop-2-enyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoylamino]hexanoate?

The InChIKey is MOIVFOXFMKVNHV-HDXYBINASA-N. The full InChI is InChI=1S/C35H47N3O7/c1-7-21-43-31(39)29(37-33(41)38-30(23(3)8-2)32(40)45-35(4,5)6)19-13-14-20-36-34(42)44-22-28-26-17-11-9-15-24(26)25-16-10-12-18-27(25)28/h7,9-12,15-18,23,28-30H,1,8,13-14,19-22H2,2-6H3,(H,36,42)(H2,37,38,41)/t23-,29-,30-/m0/s1.

What are the key properties of prop-2-enyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoylamino]hexanoate?

prop-2-enyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoylamino]hexanoate has a molecular weight of 621.78 g/mol, XLogP of 5.85, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoylamino]hexanoate is sourced from PubChem (CID 25034094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).